benzyl N-(oxolan-3-yl)-N-[5-oxo-5-[3-(4-oxo-3H-phthalazin-1-yl)anilino]pentyl]carbamate

C31H32N4O5 — CID 23449718

About benzyl N-(oxolan-3-yl)-N-[5-oxo-5-[3-(4-oxo-3H-phthalazin-1-yl)anilino]pentyl]carbamate

benzyl N-(oxolan-3-yl)-N-[5-oxo-5-[3-(4-oxo-3H-phthalazin-1-yl)anilino]pentyl]carbamate (PubChem CID 23449718) has the molecular formula C31H32N4O5 and a molecular weight of 540.62 g/mol. Its IUPAC name is benzyl N-(oxolan-3-yl)-N-[5-oxo-5-[3-(4-oxo-3H-phthalazin-1-yl)anilino]pentyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-(oxolan-3-yl)-N-[5-oxo-5-[3-(4-oxo-3H-phthalazin-1-yl)anilino]pentyl]carbamate
• PubChem CID: 23449718
• Molecular Formula: C31H32N4O5
• Molecular Weight: 540.62 g/mol
• Exact Mass: 540.24
• IUPAC Name: benzyl N-(oxolan-3-yl)-N-[5-oxo-5-[3-(4-oxo-3H-phthalazin-1-yl)anilino]pentyl]carbamate
• SMILES: O=C(CCCCN(C(=O)OCc1ccccc1)C1CCOC1)Nc1cccc(-c2n[nH]c(=O)c3ccccc23)c1
• InChI: InChI=1S/C31H32N4O5/c36-28(32-24-12-8-11-23(19-24)29-26-13-4-5-14-27(26)30(37)34-33-29)15-6-7-17-35(25-16-18-39-21-25)31(38)40-20-22-9-2-1-3-10-22/h1-5,8-14,19,25H,6-7,15-18,20-21H2,(H,32,36)(H,34,37)
• InChIKey: MHFUHUXURIMHPK-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 113.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.62
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl N-(oxolan-3-yl)-N-[5-oxo-5-[3-(4-oxo-3H-phthalazin-1-yl)anilino]pentyl]carbamate?

The IUPAC name of benzyl N-(oxolan-3-yl)-N-[5-oxo-5-[3-(4-oxo-3H-phthalazin-1-yl)anilino]pentyl]carbamate (CID 23449718) is benzyl N-(oxolan-3-yl)-N-[5-oxo-5-[3-(4-oxo-3H-phthalazin-1-yl)anilino]pentyl]carbamate.

What is the SMILES notation for benzyl N-(oxolan-3-yl)-N-[5-oxo-5-[3-(4-oxo-3H-phthalazin-1-yl)anilino]pentyl]carbamate?

The canonical SMILES for benzyl N-(oxolan-3-yl)-N-[5-oxo-5-[3-(4-oxo-3H-phthalazin-1-yl)anilino]pentyl]carbamate is O=C(CCCCN(C(=O)OCc1ccccc1)C1CCOC1)Nc1cccc(-c2n[nH]c(=O)c3ccccc23)c1.

What is the InChIKey of benzyl N-(oxolan-3-yl)-N-[5-oxo-5-[3-(4-oxo-3H-phthalazin-1-yl)anilino]pentyl]carbamate?

The InChIKey is MHFUHUXURIMHPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N4O5/c36-28(32-24-12-8-11-23(19-24)29-26-13-4-5-14-27(26)30(37)34-33-29)15-6-7-17-35(25-16-18-39-21-25)31(38)40-20-22-9-2-1-3-10-22/h1-5,8-14,19,25H,6-7,15-18,20-21H2,(H,32,36)(H,34,37).

What are the key properties of benzyl N-(oxolan-3-yl)-N-[5-oxo-5-[3-(4-oxo-3H-phthalazin-1-yl)anilino]pentyl]carbamate?

benzyl N-(oxolan-3-yl)-N-[5-oxo-5-[3-(4-oxo-3H-phthalazin-1-yl)anilino]pentyl]carbamate has a molecular weight of 540.62 g/mol, XLogP of 5.13, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-(oxolan-3-yl)-N-[5-oxo-5-[3-(4-oxo-3H-phthalazin-1-yl)anilino]pentyl]carbamate is sourced from PubChem (CID 23449718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).